USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 148 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 175:sc= -0.0113 (180deg=-0.0806) USER MOD Single : A 26 LYS NZ :NH3+ -161:sc= 0.119 (180deg=-0.221) USER MOD Single : A 27 LYS NZ :NH3+ 173:sc= 0.505 (180deg=0.406) USER MOD Single : A 29 GLN : amide:sc= -0.0426 X(o=-0.043,f=0) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 5.435 -4.220 -5.499 1.00 0.00 N ATOM 225 CA LEU A 15 4.769 -2.914 -5.164 1.00 0.00 C ATOM 226 C LEU A 15 5.797 -1.957 -4.536 1.00 0.00 C ATOM 227 O LEU A 15 6.057 -0.900 -5.083 1.00 0.00 O ATOM 228 CB LEU A 15 3.621 -3.162 -4.175 1.00 0.00 C ATOM 229 CG LEU A 15 2.316 -3.463 -4.928 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.530 -4.546 -4.182 1.00 0.00 C ATOM 231 CD2 LEU A 15 1.463 -2.191 -5.015 1.00 0.00 C ATOM 0 HA LEU A 15 4.370 -2.466 -6.074 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.871 -3.997 -3.521 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.487 -2.288 -3.538 1.00 0.00 H new ATOM 0 HG LEU A 15 2.556 -3.810 -5.933 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.605 -4.758 -4.718 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.130 -5.454 -4.121 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.295 -4.198 -3.176 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.538 -2.409 -5.550 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.227 -1.842 -4.010 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.016 -1.417 -5.547 1.00 0.00 H new ATOM 243 N ASN A 16 6.375 -2.332 -3.391 1.00 0.00 N ATOM 244 CA ASN A 16 7.401 -1.483 -2.673 1.00 0.00 C ATOM 245 C ASN A 16 6.775 -0.136 -2.254 1.00 0.00 C ATOM 246 O ASN A 16 6.737 0.808 -3.028 1.00 0.00 O ATOM 247 CB ASN A 16 8.644 -1.261 -3.563 1.00 0.00 C ATOM 248 CG ASN A 16 9.302 -2.612 -3.881 1.00 0.00 C ATOM 249 OD1 ASN A 16 8.962 -3.245 -4.859 1.00 0.00 O ATOM 250 ND2 ASN A 16 10.230 -3.089 -3.093 1.00 0.00 N ATOM 0 H ASN A 16 6.167 -3.213 -2.921 1.00 0.00 H new ATOM 0 HA ASN A 16 7.723 -2.008 -1.774 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.357 -0.759 -4.487 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.355 -0.610 -3.055 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.664 -3.988 -3.302 1.00 0.00 H new ATOM 0 HD22 ASN A 16 10.520 -2.562 -2.269 1.00 0.00 H new ATOM 257 N SER A 17 6.253 -0.075 -1.030 1.00 0.00 N ATOM 258 CA SER A 17 5.566 1.158 -0.464 1.00 0.00 C ATOM 259 C SER A 17 4.112 1.230 -0.970 1.00 0.00 C ATOM 260 O SER A 17 3.202 1.422 -0.181 1.00 0.00 O ATOM 261 CB SER A 17 6.310 2.466 -0.804 1.00 0.00 C ATOM 262 OG SER A 17 7.680 2.347 -0.429 1.00 0.00 O ATOM 0 H SER A 17 6.277 -0.860 -0.379 1.00 0.00 H new ATOM 0 HA SER A 17 5.577 1.059 0.621 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.231 2.674 -1.871 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.851 3.304 -0.281 1.00 0.00 H new ATOM 0 HG SER A 17 8.152 3.178 -0.647 1.00 0.00 H new ATOM 268 N MET A 18 3.883 1.063 -2.269 1.00 0.00 N ATOM 269 CA MET A 18 2.486 1.107 -2.830 1.00 0.00 C ATOM 270 C MET A 18 1.639 -0.086 -2.327 1.00 0.00 C ATOM 271 O MET A 18 0.422 0.000 -2.330 1.00 0.00 O ATOM 272 CB MET A 18 2.538 1.089 -4.366 1.00 0.00 C ATOM 273 CG MET A 18 3.169 2.387 -4.887 1.00 0.00 C ATOM 274 SD MET A 18 1.974 3.743 -4.762 1.00 0.00 S ATOM 275 CE MET A 18 1.587 3.879 -6.524 1.00 0.00 C ATOM 0 H MET A 18 4.613 0.898 -2.962 1.00 0.00 H new ATOM 0 HA MET A 18 2.016 2.029 -2.487 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.117 0.231 -4.708 1.00 0.00 H new ATOM 0 HB3 MET A 18 1.532 0.976 -4.770 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.064 2.624 -4.311 1.00 0.00 H new ATOM 0 HG3 MET A 18 3.482 2.260 -5.923 1.00 0.00 H new ATOM 0 HE1 MET A 18 0.791 4.610 -6.666 1.00 0.00 H new ATOM 0 HE2 MET A 18 2.475 4.200 -7.068 1.00 0.00 H new ATOM 0 HE3 MET A 18 1.261 2.909 -6.901 1.00 0.00 H new ATOM 285 N GLU A 19 2.256 -1.180 -1.858 1.00 0.00 N ATOM 286 CA GLU A 19 1.456 -2.345 -1.316 1.00 0.00 C ATOM 287 C GLU A 19 0.716 -1.945 -0.009 1.00 0.00 C ATOM 288 O GLU A 19 -0.100 -2.702 0.487 1.00 0.00 O ATOM 289 CB GLU A 19 2.371 -3.573 -1.068 1.00 0.00 C ATOM 290 CG GLU A 19 3.108 -3.497 0.288 1.00 0.00 C ATOM 291 CD GLU A 19 4.339 -2.599 0.173 1.00 0.00 C ATOM 292 OE1 GLU A 19 5.295 -3.003 -0.476 1.00 0.00 O ATOM 293 OE2 GLU A 19 4.303 -1.518 0.735 1.00 0.00 O ATOM 0 H GLU A 19 3.268 -1.305 -1.832 1.00 0.00 H new ATOM 0 HA GLU A 19 0.710 -2.618 -2.062 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.771 -4.482 -1.101 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.103 -3.645 -1.872 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.436 -3.108 1.053 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.407 -4.497 0.604 1.00 0.00 H new ATOM 300 N ARG A 20 0.996 -0.773 0.545 1.00 0.00 N ATOM 301 CA ARG A 20 0.314 -0.322 1.792 1.00 0.00 C ATOM 302 C ARG A 20 -0.273 1.111 1.587 1.00 0.00 C ATOM 303 O ARG A 20 -0.409 1.884 2.520 1.00 0.00 O ATOM 304 CB ARG A 20 1.352 -0.364 2.930 1.00 0.00 C ATOM 305 CG ARG A 20 0.696 -0.110 4.295 1.00 0.00 C ATOM 306 CD ARG A 20 1.296 1.159 4.903 1.00 0.00 C ATOM 307 NE ARG A 20 0.482 1.586 6.082 1.00 0.00 N ATOM 308 CZ ARG A 20 0.827 1.225 7.291 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.674 1.957 7.975 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.321 0.132 7.812 1.00 0.00 N ATOM 0 H ARG A 20 1.678 -0.112 0.172 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.523 -0.973 2.046 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.847 -1.335 2.937 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.123 0.385 2.750 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.382 -0.000 4.181 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.861 -0.960 4.957 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.326 0.976 5.207 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.320 1.954 4.158 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.348 2.163 5.943 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.062 2.806 7.564 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.944 1.677 8.918 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.338 -0.431 7.275 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.587 -0.154 8.754 1.00 0.00 H new ATOM 324 N VAL A 21 -0.642 1.450 0.361 1.00 0.00 N ATOM 325 CA VAL A 21 -1.236 2.803 0.055 1.00 0.00 C ATOM 326 C VAL A 21 -2.063 2.691 -1.249 1.00 0.00 C ATOM 327 O VAL A 21 -3.267 2.881 -1.221 1.00 0.00 O ATOM 328 CB VAL A 21 -0.101 3.871 -0.031 1.00 0.00 C ATOM 329 CG1 VAL A 21 1.009 3.438 -0.982 1.00 0.00 C ATOM 330 CG2 VAL A 21 -0.661 5.225 -0.486 1.00 0.00 C ATOM 0 H VAL A 21 -0.554 0.836 -0.449 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.907 3.129 0.850 1.00 0.00 H new ATOM 0 HB VAL A 21 0.320 3.970 0.970 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.780 4.207 -1.015 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.444 2.502 -0.631 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.597 3.294 -1.981 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.148 5.954 -0.539 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.118 5.118 -1.470 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.411 5.567 0.227 1.00 0.00 H new ATOM 340 N GLU A 22 -1.448 2.301 -2.361 1.00 0.00 N ATOM 341 CA GLU A 22 -2.219 2.081 -3.629 1.00 0.00 C ATOM 342 C GLU A 22 -2.985 0.751 -3.477 1.00 0.00 C ATOM 343 O GLU A 22 -4.086 0.610 -3.975 1.00 0.00 O ATOM 344 CB GLU A 22 -1.268 2.008 -4.836 1.00 0.00 C ATOM 345 CG GLU A 22 -1.765 2.941 -5.957 1.00 0.00 C ATOM 346 CD GLU A 22 -3.163 2.519 -6.435 1.00 0.00 C ATOM 347 OE1 GLU A 22 -3.266 1.486 -7.076 1.00 0.00 O ATOM 348 OE2 GLU A 22 -4.102 3.239 -6.150 1.00 0.00 O ATOM 0 H GLU A 22 -0.445 2.128 -2.434 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.908 2.908 -3.801 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.261 2.294 -4.533 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.211 0.983 -5.203 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.794 3.969 -5.595 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.067 2.917 -6.793 1.00 0.00 H new ATOM 355 N TRP A 23 -2.403 -0.203 -2.737 1.00 0.00 N ATOM 356 CA TRP A 23 -3.055 -1.526 -2.447 1.00 0.00 C ATOM 357 C TRP A 23 -4.480 -1.289 -1.912 1.00 0.00 C ATOM 358 O TRP A 23 -5.404 -1.979 -2.282 1.00 0.00 O ATOM 359 CB TRP A 23 -2.225 -2.240 -1.337 1.00 0.00 C ATOM 360 CG TRP A 23 -3.036 -3.311 -0.644 1.00 0.00 C ATOM 361 CD1 TRP A 23 -3.670 -4.314 -1.266 1.00 0.00 C ATOM 362 CD2 TRP A 23 -3.340 -3.460 0.770 1.00 0.00 C ATOM 363 NE1 TRP A 23 -4.336 -5.087 -0.336 1.00 0.00 N ATOM 364 CE2 TRP A 23 -4.163 -4.599 0.939 1.00 0.00 C ATOM 365 CE3 TRP A 23 -2.985 -2.733 1.909 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -4.616 -4.995 2.194 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -3.442 -3.122 3.171 1.00 0.00 C ATOM 368 CH2 TRP A 23 -4.257 -4.250 3.317 1.00 0.00 C ATOM 0 H TRP A 23 -1.478 -0.100 -2.319 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.098 -2.129 -3.354 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.333 -2.685 -1.777 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.887 -1.507 -0.605 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.661 -4.491 -2.331 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.886 -5.915 -0.565 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.352 -1.863 1.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.240 -5.871 2.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.164 -2.547 4.042 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.607 -4.543 4.296 1.00 0.00 H new ATOM 379 N LEU A 24 -4.623 -0.329 -1.021 1.00 0.00 N ATOM 380 CA LEU A 24 -5.944 -0.019 -0.392 1.00 0.00 C ATOM 381 C LEU A 24 -6.933 0.445 -1.477 1.00 0.00 C ATOM 382 O LEU A 24 -8.061 -0.013 -1.519 1.00 0.00 O ATOM 383 CB LEU A 24 -5.763 1.079 0.682 1.00 0.00 C ATOM 384 CG LEU A 24 -5.027 0.531 1.933 1.00 0.00 C ATOM 385 CD1 LEU A 24 -5.613 -0.830 2.357 1.00 0.00 C ATOM 386 CD2 LEU A 24 -3.528 0.366 1.642 1.00 0.00 C ATOM 0 H LEU A 24 -3.858 0.264 -0.700 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.342 -0.913 0.087 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.199 1.912 0.262 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.738 1.469 0.973 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.163 1.247 2.743 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.083 -1.197 3.236 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.671 -0.713 2.594 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.501 -1.544 1.541 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.025 -0.019 2.529 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.392 -0.332 0.816 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.101 1.332 1.374 1.00 0.00 H new ATOM 398 N ARG A 25 -6.496 1.320 -2.373 1.00 0.00 N ATOM 399 CA ARG A 25 -7.375 1.804 -3.502 1.00 0.00 C ATOM 400 C ARG A 25 -7.719 0.629 -4.452 1.00 0.00 C ATOM 401 O ARG A 25 -8.806 0.580 -5.003 1.00 0.00 O ATOM 402 CB ARG A 25 -6.633 2.886 -4.299 1.00 0.00 C ATOM 403 CG ARG A 25 -6.811 4.258 -3.634 1.00 0.00 C ATOM 404 CD ARG A 25 -5.590 4.581 -2.770 1.00 0.00 C ATOM 405 NE ARG A 25 -4.426 4.939 -3.644 1.00 0.00 N ATOM 406 CZ ARG A 25 -3.727 6.015 -3.398 1.00 0.00 C ATOM 407 NH1 ARG A 25 -3.082 6.125 -2.263 1.00 0.00 N ATOM 408 NH2 ARG A 25 -3.676 6.979 -4.283 1.00 0.00 N ATOM 0 H ARG A 25 -5.558 1.721 -2.367 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.295 2.212 -3.082 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.573 2.639 -4.360 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.012 2.918 -5.321 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.942 5.027 -4.396 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.712 4.260 -3.021 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.818 5.408 -2.097 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.338 3.723 -2.147 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.179 4.341 -4.433 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.127 5.372 -1.576 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.535 6.963 -2.066 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.182 6.890 -5.164 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.130 7.819 -4.091 1.00 0.00 H new ATOM 422 N LYS A 26 -6.806 -0.325 -4.615 1.00 0.00 N ATOM 423 CA LYS A 26 -7.062 -1.520 -5.497 1.00 0.00 C ATOM 424 C LYS A 26 -8.019 -2.469 -4.760 1.00 0.00 C ATOM 425 O LYS A 26 -8.976 -2.961 -5.332 1.00 0.00 O ATOM 426 CB LYS A 26 -5.737 -2.251 -5.787 1.00 0.00 C ATOM 427 CG LYS A 26 -4.833 -1.379 -6.669 1.00 0.00 C ATOM 428 CD LYS A 26 -3.512 -2.114 -6.949 1.00 0.00 C ATOM 429 CE LYS A 26 -2.372 -1.502 -6.117 1.00 0.00 C ATOM 430 NZ LYS A 26 -1.363 -0.865 -7.020 1.00 0.00 N ATOM 0 H LYS A 26 -5.889 -0.319 -4.168 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.500 -1.198 -6.442 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.229 -2.484 -4.851 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.938 -3.200 -6.285 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.338 -1.149 -7.607 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.633 -0.429 -6.173 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.619 -3.172 -6.709 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.271 -2.051 -8.010 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.773 -0.760 -5.426 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.896 -2.275 -5.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.466 -0.745 -6.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.209 -1.471 -7.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.712 0.064 -7.330 1.00 0.00 H new ATOM 444 N LYS A 27 -7.763 -2.688 -3.478 1.00 0.00 N ATOM 445 CA LYS A 27 -8.626 -3.559 -2.616 1.00 0.00 C ATOM 446 C LYS A 27 -10.076 -3.020 -2.618 1.00 0.00 C ATOM 447 O LYS A 27 -11.023 -3.783 -2.718 1.00 0.00 O ATOM 448 CB LYS A 27 -8.064 -3.536 -1.182 1.00 0.00 C ATOM 449 CG LYS A 27 -8.013 -4.956 -0.596 1.00 0.00 C ATOM 450 CD LYS A 27 -9.436 -5.490 -0.354 1.00 0.00 C ATOM 451 CE LYS A 27 -9.750 -6.617 -1.349 1.00 0.00 C ATOM 452 NZ LYS A 27 -11.196 -6.577 -1.715 1.00 0.00 N ATOM 0 H LYS A 27 -6.966 -2.283 -2.988 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.630 -4.579 -2.999 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.064 -3.102 -1.185 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.686 -2.899 -0.552 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.481 -5.619 -1.278 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.456 -4.949 0.341 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.526 -5.860 0.667 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -10.160 -4.683 -0.466 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.136 -6.508 -2.243 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.503 -7.583 -0.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.381 -7.262 -2.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -11.771 -6.819 -0.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.445 -5.622 -2.042 1.00 0.00 H new ATOM 466 N LEU A 28 -10.238 -1.705 -2.527 1.00 0.00 N ATOM 467 CA LEU A 28 -11.605 -1.071 -2.543 1.00 0.00 C ATOM 468 C LEU A 28 -12.252 -1.227 -3.938 1.00 0.00 C ATOM 469 O LEU A 28 -13.456 -1.391 -4.043 1.00 0.00 O ATOM 470 CB LEU A 28 -11.486 0.427 -2.208 1.00 0.00 C ATOM 471 CG LEU A 28 -11.105 0.607 -0.730 1.00 0.00 C ATOM 472 CD1 LEU A 28 -10.427 1.966 -0.536 1.00 0.00 C ATOM 473 CD2 LEU A 28 -12.364 0.543 0.140 1.00 0.00 C ATOM 0 H LEU A 28 -9.468 -1.042 -2.442 1.00 0.00 H new ATOM 0 HA LEU A 28 -12.228 -1.568 -1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -10.734 0.892 -2.845 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.431 0.930 -2.412 1.00 0.00 H new ATOM 0 HG LEU A 28 -10.420 -0.189 -0.438 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -10.158 2.092 0.513 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.528 2.015 -1.150 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -11.112 2.760 -0.832 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.090 0.671 1.187 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -13.051 1.337 -0.155 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.849 -0.424 0.008 1.00 0.00 H new ATOM 485 N GLN A 29 -11.457 -1.184 -5.003 1.00 0.00 N ATOM 486 CA GLN A 29 -12.007 -1.332 -6.397 1.00 0.00 C ATOM 487 C GLN A 29 -12.240 -2.822 -6.783 1.00 0.00 C ATOM 488 O GLN A 29 -12.602 -3.099 -7.914 1.00 0.00 O ATOM 489 CB GLN A 29 -11.016 -0.695 -7.387 1.00 0.00 C ATOM 490 CG GLN A 29 -11.781 0.080 -8.470 1.00 0.00 C ATOM 491 CD GLN A 29 -11.800 -0.714 -9.783 1.00 0.00 C ATOM 492 OE1 GLN A 29 -12.853 -1.067 -10.272 1.00 0.00 O ATOM 493 NE2 GLN A 29 -10.678 -1.003 -10.387 1.00 0.00 N ATOM 0 H GLN A 29 -10.447 -1.052 -4.958 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.974 -0.831 -6.436 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.340 -0.024 -6.857 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.401 -1.468 -7.847 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.802 0.270 -8.138 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.312 1.051 -8.631 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.790 -0.709 -9.981 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.690 -1.523 -11.265 1.00 0.00 H new ATOM 502 N ASP A 30 -12.046 -3.774 -5.870 1.00 0.00 N ATOM 503 CA ASP A 30 -12.264 -5.232 -6.200 1.00 0.00 C ATOM 504 C ASP A 30 -13.716 -5.471 -6.653 1.00 0.00 C ATOM 505 O ASP A 30 -13.943 -5.990 -7.728 1.00 0.00 O ATOM 506 CB ASP A 30 -11.977 -6.089 -4.958 1.00 0.00 C ATOM 507 CG ASP A 30 -10.531 -6.587 -4.991 1.00 0.00 C ATOM 508 OD1 ASP A 30 -9.649 -5.811 -4.671 1.00 0.00 O ATOM 509 OD2 ASP A 30 -10.331 -7.741 -5.324 1.00 0.00 O ATOM 0 H ASP A 30 -11.746 -3.596 -4.912 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.589 -5.510 -7.009 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -12.149 -5.504 -4.054 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -12.662 -6.936 -4.924 1.00 0.00 H new